ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C8H10F3NO4 — CID 13313510

IUPACethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)[C@H](CC=O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-2-16-6(14)5(3-4-13)12-7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,12,15)/t5-/m0/s1
InChIKeyRUKOAHANEXSFST-YFKPBYRVSA-N
MW241.16 g/mol
LogP0.19
Rot. Bonds5

About ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 13313510) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID13313510
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Nameethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)[C@H](CC=O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4/c1-2-16-6(14)5(3-4-13)12-7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,12,15)/t5-/m0/s1
InChIKeyRUKOAHANEXSFST-YFKPBYRVSA-N
XLogP0.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 100980510
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 13313510) is ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCOC(=O)[C@H](CC=O)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is RUKOAHANEXSFST-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-2-16-6(14)5(3-4-13)12-7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,12,15)/t5-/m0/s1.
What are the key properties of ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 241.16 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 13313510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).